N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine

C14H16FN3S — CID 63805505

IUPACN-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2ncccn2)c(F)c1
InChIInChI=1S/C14H16FN3S/c1-10(2)18-9-11-4-5-13(12(15)8-11)19-14-16-6-3-7-17-14/h3-8,10,18H,9H2,1-2H3
InChIKeyOXDBCRKITDXCBB-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.26
Rot. Bonds5

About N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine

N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine (PubChem CID 63805505) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine
PubChem CID63805505
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC NameN-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2ncccn2)c(F)c1
InChIInChI=1S/C14H16FN3S/c1-10(2)18-9-11-4-5-13(12(15)8-11)19-14-16-6-3-7-17-14/h3-8,10,18H,9H2,1-2H3
InChIKeyOXDBCRKITDXCBB-UHFFFAOYSA-N
XLogP3.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 106926423
N-[(3-fluoro-4-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63806325
N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239462
N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81160313
3-[[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]methyl]phenol
CID 107687781
N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 79332857
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 63805247
N-[(3-fluoro-4-phenoxyphenyl)methyl]propan-2-amine
CID 43283192
N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine
CID 103615857
N-[[3-(2,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61033377
N-[(4-tert-butyl-3-fluorophenyl)methyl]propan-2-amine
CID 158055117
2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 107687871

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine (CID 63805505) is N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine is CC(C)NCc1ccc(Sc2ncccn2)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine?
The InChIKey is OXDBCRKITDXCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-10(2)18-9-11-4-5-13(12(15)8-11)19-14-16-6-3-7-17-14/h3-8,10,18H,9H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine?
N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine has a molecular weight of 277.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 63805505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).